[2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate

C6H13N3OS — CID 65211979

IUPAC[2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)CC
InChIInChI=1S/C6H13N3OS/c1-3-9(2)5(10)4-11-6(7)8/h3-4H2,1-2H3,(H3,7,8)
InChIKeyVWPDTHOGTWKSON-UHFFFAOYSA-N
MW175.26 g/mol
LogP0.09
Rot. Bonds3

About [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate

[2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate (PubChem CID 65211979) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate
PubChem CID65211979
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC Name[2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)CC
InChIInChI=1S/C6H13N3OS/c1-3-9(2)5(10)4-11-6(7)8/h3-4H2,1-2H3,(H3,7,8)
InChIKeyVWPDTHOGTWKSON-UHFFFAOYSA-N
XLogP0.09
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate (CID 65211979) is [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(C)CC.
What is the InChIKey of [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate?
The InChIKey is VWPDTHOGTWKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c1-3-9(2)5(10)4-11-6(7)8/h3-4H2,1-2H3,(H3,7,8).
What are the key properties of [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate?
[2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate has a molecular weight of 175.26 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 65211979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).